[
  {
    "molid": "mol8272",
    "smiles": "CCCCNc1nc(C)c2c(ncn2C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1nc(C)c2c(ncn2C)n1",
        "std_free_energy": -6.869956970214844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1nc(C)c2c(ncn2C)n1",
        "std_free_energy": -1.6173349618911743,
        "relative_population": 0.2813501227936249
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1nc(C)c2c(ncn2C)[nH+]1",
        "std_free_energy": -1.3201578855514526,
        "relative_population": 0.20901850860947213
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCNc1nc(C)c2c(n1)[nH+]cn2C",
        "std_free_energy": -1.3330388069152832,
        "relative_population": 0.2117282742550518
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCNc1nc2ncn(C)c2c(C)[nH+]1",
        "std_free_energy": -1.6745033264160156,
        "relative_population": 0.29790309434185114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]